Vibrational properties of monoclinic CoTe⁢O₄

Author(s)

P. Pramanik, F. Eder, M. Weil, S.A. Ivanov, P. Maltoni, R. Miletich, T. Edvinssion, R. Mathieu

Abstract

The vibrational properties of monoclinic dirutile-type CoTeO₄ (space group P2₁/c) were investigated by means

of Raman and infrared (IR) spectroscopy on stoichiometric single crystals and theoretical density-functional

theory (DFT) calculations. Experimental in situ investigations under pressure and temperature variations up to

10.1 GPa and 750 K confirmed the singular phase stability of the monoclinic lattice and the absence of any

structural transition. The IR spectra exhibit modes that are not observed in the Raman spectra, thus offering a

comprehensive understanding of the vibrational behavior of the title compound. The symmetry and degeneracy

of modes and their contributions to the overall vibrational spectrum of CoTeO₄ were analyzed using group theory.

DFT calculations were performed both on a cluster level and based on the crystal structure of monoclinic CoTeO₄

in order to gain further insights into the vibrational properties. The calculated vibrational frequencies and modes

were compared with the experimental data, allowing for a detailed investigation of the lattice dynamics and

the nature of the vibrational modes in CoTeO₄, and are corroborated with the analytical Wilson’s F-G matrix

method. These findings provide fundamental insights into the crystal symmetry and lattice dynamics of CoTeO₄.

The results are discussed and compared to those of isoformular systems.

Organisation(s)

Department of Mineralogy and Crystallography

External organisation(s)

Uppsala University, Technische Universität Wien, Université de Genève, Anuchin Research Institute and Museum of Anthropology, Università degli Studi di Genova, Institute of Genetics and Biophysics "Adriano Buzzati-Traverso", CNR, Newcastle University

Journal

Physical Review B

Volume

110

Pages

1-11

No. of pages

11

ISSN

2469-9950

DOI

https://doi.org/10.1103/PhysRevB.110.054104

Publication date

08-2024

Peer reviewed

Yes

Austrian Fields of Science 2012

105116 Mineralogy, 105113 Crystallography

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Portal url

https://ucrisportal.univie.ac.at/en/publications/69c49a60-227e-4498-96b6-223cde48cf81